input word = C00035936

Metabolite InformationStructural formula
Name 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-quinovopyranosyl quinovic acid
Formula C42H66O14
Mw 794.44525682
CAS RN 696641-61-9
C_ID C00035936 ,
InChIKey GMMUPHWUGJVKQM-XFWXTZMRNA-N
InChICode InChI=1S/C42H66O14/c1-19-10-15-41(36(49)50)16-17-42(37(51)52)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-35-33(31(47)28(44)21(3)53-35)56-34-32(48)30(46)29(45)23(18-43)54-34/h8,19-21,23-35,43-48H,9-18H2,1-7H3,(H,49,50)(H,51,52)/t19-,20+,21-,23-,24+,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,39+,40-,41+,42-/m1/s1
SMILES [C@H]1(CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@]([C@@]1(CC2)C(=O)O)(CC[C@@H]1[C@@]3(CC[C@@H](C1(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C(=O)O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRubiaceaeNeonauclea sessilifolia Ref.
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